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| CAS No.: | 79-07-2 |
|---|---|
| Name: | Chloroacetamide |
| Molecular Structure: | |
|
|
|
| Formula: | C2H4ClNO |
| Molecular Weight: | 93.5129 |
| Synonyms: | Acetamide, a-chloro- (4CI);2-Chloroacetamide;Chloracetamide;KM 101;KM 101 (fungicide);Mergal AF;Microcide;NSC 54286;NSC 8408;a-Chloroacetamide; |
| EINECS: | 201-174-2 |
| Density: | 1.268 g/cm3 |
| Melting Point: | 116-118 °C(lit.) |
| Boiling Point: | 256 °C at 760 mmHg |
| Flash Point: | 108.6 °C |
| Solubility: | Soluble in water(90g/L). |
| Appearance: | White crystal |
| Hazard Symbols: |
 T
|
| Risk Codes: | 25-43-62 |
| Safety: | 22-36/37-45 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 43.09000 |
| LogP: | 0.41080 |
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- 112-41-4
1-dodecene
- 35070-77-0
N-chloro-alpha-chloroacetamide
A
- 35077-34-0
2-Chloro-N-(2-chloro-dodecyl)-acetamide
B
- 79-07-2
Chloroacetamide
| Conditions | Yield |
|---|---|
| In dichloromethane at 15 - 20℃; Irradiation; | A 95% B 3% |
- 120158-03-4
tert-butyl (2-chloroacetyl)carbamate
- 79-07-2
Chloroacetamide
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane for 1h; Ambient temperature; | 94% |
- 35070-77-0
N-chloro-alpha-chloroacetamide
- 79-07-2
Chloroacetamide
| Conditions | Yield |
|---|---|
| With n-octyne In dichloromethane at 15 - 20℃; Irradiation; | 93% |
| Conditions | Yield |
|---|---|
| With Amberlyst A-26 (OH- form); dihydrogen peroxide In methanol at 20℃; for 2h; Hydrolysis; | 93% |
| With [RuCl2(η6-p-cymene)(P(4-C6H4F)2Cl)]; water at 40℃; for 1h; Sealed tube; Inert atmosphere; | 93% |
| With C19H23Cl2N6PRuS3*3ClH; water at 100℃; for 1h; Inert atmosphere; Schlenk technique; | 88% |
- 35077-11-3
α-chloro-N-bromoacetamide
- 79-07-2
Chloroacetamide
| Conditions | Yield |
|---|---|
| With 1,2-dimethylcyclohexene In dichloromethane at 15 - 20℃; Irradiation; | 92% |
| With perchloric acid; water; potassium hydrogen phthalate; potassium nitrate; potassium bromide at 25℃; for 1h; Equilibrium constant; |
- 591-49-1
1-methylcyclohex-1-ene
- 35070-77-0
N-chloro-alpha-chloroacetamide
- 35077-36-2, 64226-98-8
2-Chloro-N-((1S,2R)-2-chloro-2-methyl-cyclohexyl)-acetamide
B
- 79-07-2
Chloroacetamide
| Conditions | Yield |
|---|---|
| In dichloromethane at 15 - 20℃; Irradiation; | A 88% B 7% |
- 67-56-1
methanol
- 70737-12-1
methyl 2-chloroacetimidate hydrochloride
A
- 74974-54-2
2-chloro-1,1,1-trimethoxyethane
B
- 79-07-2
Chloroacetamide
| Conditions | Yield |
|---|---|
| at 20℃; for 24h; | A 65% B n/a |
- 112-41-4
1-dodecene
- 35077-11-3
α-chloro-N-bromoacetamide
A
- 35077-35-1
N-(2-Bromo-dodecyl)-2-chloro-acetamide
B
- 79-07-2
Chloroacetamide
| Conditions | Yield |
|---|---|
| In dichloromethane at 15 - 20℃; Irradiation; | A 62% B 30% |
- 35070-77-0
N-chloro-alpha-chloroacetamide
- 930-66-5
1-chlorocyclohexene
A
- 78174-21-7
2-Chloro-N-(2,2-dichloro-cyclohexyl)-acetamide
B
- 79-07-2
Chloroacetamide
| Conditions | Yield |
|---|---|
| In dichloromethane at 15 - 20℃; Irradiation; | A 35% B 59% |
- 35070-77-0
N-chloro-alpha-chloroacetamide
- 932-66-1
1-cyclohexenyl methyl ketone
- 35077-39-5, 35077-40-8
N-((1S,2R)-2-Acetyl-2-chloro-cyclohexyl)-2-chloro-acetamide
- 35077-39-5, 35077-40-8
N-((1R,2R)-2-Acetyl-2-chloro-cyclohexyl)-2-chloro-acetamide
C
- 79-07-2
Chloroacetamide
| Conditions | Yield |
|---|---|
| In dichloromethane at 15 - 20℃; Irradiation; | A 16% B 54% C 30% |
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Specification
The CAS registry number of Chloroacetamide is 79-07-2. The IUPAC name is 2-chloroacetamide. Its EINECS registry number is 201-174-2. It is also called Acetamide, 2-chloro-. In addition, the molecular formula is C2H4ClNO and the molecular weight is 93.51. It is a colorless or yellow crystalline substance with characteristic smell, readily soluble in water. What's more, it belongs to the classes of Amides; Carbonyl Compounds; Organic Building Blocks. It should be stored in a airtight, cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: -0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.85; (4)ACD/LogD (pH 7.4): -0.85; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.18; (8)ACD/KOC (pH 7.4): 8.18; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 19.72 cm3; (15)Molar Volume: 73.7 cm3; (16)Polarizability: 7.82 ×10-24cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.268 g/cm3; (19)Flash Point: 108.6 °C; (20)Enthalpy of Vaporization: 49.35 kJ/mol; (21)Boiling Point: 256 °C at 760 mmHg; (22)Vapour Pressure: 0.0158 mmHg at 25°C.
Preparation of Chloroacetamide: it can be prepared by ethyl chloroacetate and ammonia. At first, cool the ethyl chloroacetate to 10 °C, slowly add ammonia (relative density is 0.9) with stirring. After finish adding ammonia, continue to stir for 1 hour, filter and crystal the product, use ammonia to wash chloride, drained the product as far as possible, use ethanol for recrystallization at last.
Uses of Chloroacetamide: it can be used in organic synthesis, pharmaceutical intermediates. It can produce organic compounds such as chloroacetonitrile, sulfanilyl-3-methoxypyrazine and sulfanilylmethylpyrazine. In addition, it can be used as preservative of shampoo, cutting oils, plastics, coatings slab and shower gel. What's more, it can react with 1-phenyl-piperazine to get (4-phenyl-piperazino)-acetic acid amide. This reaction will need reagent K2CO3 and solvent toluene. The yield is about 75% by heating.
When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed and may cause sensitization by skin contact. And it has risk of impaired fertility. During using it, do not breathe dust and wear suitable protective clothing and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).
You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(=O)N
(2)InChI: InChI=1/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)
(3)InChIKey: VXIVSQZSERGHQP-UHFFFAOYAM
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | 31mg/kg (31mg/kg) | Zhonghua Yixue Zazhi. Chinese Medical Journal. Vol. 58, Pg. 462, 1978. | |
| mouse | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03764, | |
| mouse | LD50 | oral | 155mg/kg (155mg/kg) | Zhonghua Yixue Zazhi. Chinese Medical Journal. Vol. 58, Pg. 462, 1978. | |
| rabbit | LD50 | oral | 122mg/kg (122mg/kg) | Zhonghua Yixue Zazhi. Chinese Medical Journal. Vol. 58, Pg. 462, 1978. | |
| rat | LD50 | oral | 138mg/kg (138mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0536947, |
| rat | LD50 | unreported | 70mg/kg (70mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 1073, 1969. |